Materials Data on Y6NiI10 by Materials Project

Y6NiI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.67 Å. There are a spread of Y–I bond distances ranging from 3.12–3.36 Å. In the second Y site, Y is bonded to one Ni and five I atoms to form a mixture of edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.06–3.36 Å. In the third Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Y–Ni bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.05–3.34 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.